Udenafil (Predicted)

Basic Info

FADB-China IDP2422
Molecular NameUdenafil
Basis for prediction Sildenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7083
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9155
Similarity (based on MCS)0.6429
2D StructureNo image
SMILESCCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.5209
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.8316
P-glycoprotein SubstrateSubstrate0.8032
P-glycoprotein InhibitorInhibitor0.6147
Inhibitor0.7848
Renal Organic Cation TransporterNon-inhibitor0.7679
Distribution
Subcellular localizationMitochondria0.4330
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6451
CYP450 2D6 SubstrateSubstrate0.5741
CYP450 3A4 SubstrateSubstrate0.7131
CYP450 1A2 InhibitorNon-inhibitor0.8199
CYP450 2C9 InhibitorInhibitor0.6168
CYP450 2D6 InhibitorNon-inhibitor0.8926
CYP450 2C19 InhibitorNon-inhibitor0.8297
CYP450 3A4 InhibitorInhibitor0.8998
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6559
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8225
Inhibitor0.7828
AMES ToxicityNon AMES toxic0.5717
CarcinogensNon-carcinogens0.5184
Fish ToxicityHigh FHMT0.9884
Tetrahymena Pyriformis ToxicityHigh TPT0.9154
Honey Bee ToxicityLow HBT0.6907
BiodegradationNot ready biodegradable0.9072
Acute Oral ToxicityIII0.5206
Carcinogenicity (Three-class)Non-required0.5970

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8137LogS
Caco-2 Permeability0.5647LogPapp, cm/s
Rat Acute Toxicity2.6496LD50, mol/kg
Fish Toxicity1.4460pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5248pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link